Navigation

HEAS Data Platform · Materials Science Database

AuI

Alexandria ALEX

Alex-ID: agm080582703 · Space group: R3 (#146)

Basic Information

Formula
AuI
Alex-ID
agm080582703
Elements
2
Sites
12
Space group
R3 (#146)
Crystal system
trigonal
Volume
537.00
ų
Cell a
8.2283
Å
Cell b
8.2458
Å
Cell c
8.2373
Å
α angle
98.66
°
β angle
98.71
°
γ angle
98.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuI
Au
6.00 · 50.0%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-29.6540
eV
Raw total energy
-29.6540
eV

Electronic Structure

Indirect band gap
1.5994
eV
Direct band gap
1.5994
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11993_spg146

Decomposition

AuI

Computed at

2025-03-08 15:42:26

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080582703).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm080582703
data_agm080582703
_cell_length_a     8.22831
_cell_length_b     8.24578
_cell_length_c     8.23734
_cell_angle_alpha  98.66239
_cell_angle_beta   98.70520
_cell_angle_gamma  98.93900
_cell_volume       536.99856
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Au1 Au 0.77348 0.27724 0.29316 1.00000
  Au2 Au 0.42581 0.13878 0.33270 1.00000
  Au3 Au 0.27716 0.29312 0.77383 1.00000
  Au4 Au 0.13891 0.33284 0.42668 1.00000
  Au5 Au 0.29354 0.77341 0.27707 1.00000
  Au6 Au 0.33307 0.42696 0.13867 1.00000
  I1 I 0.65651 0.54577 0.24379 1.00000
  I2 I 0.33789 0.93974 0.03447 1.00000
  I3 I 0.54540 0.24300 0.65547 1.00000
  I4 I 0.93870 0.03478 0.33888 1.00000
  I5 I 0.24515 0.65526 0.54590 1.00000
  I6 I 0.03438 0.33911 0.93939 1.00000
Get direct link